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NCID-ZINC01691085

 MMsINC code: MMs02323237
Type: Ionized
Formula: C4H8NO5S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])CO)C
InChI:   InChI=1/C4H9NO5S/c1-11(9,10)5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/p-1/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.15824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.176 g/mol  logS: 0.54725  SlogP: -3.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22881  Sterimol/B1: 2.84154  Sterimol/B2: 2.93929  Sterimol/B3: 3.4559
  Sterimol/B4: 4.41488  Sterimol/L: 9.77793 
 
 Surface and Volume Properties
  Accessible surface: 321.221  Positive charged surface: 142.819  Negative charged surface: 178.402  Volume: 135
  Hydrophobic surface: 121.506  Hydrophilic surface: 199.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02323236
NCID-ZINC01691085